(2-acetylphenyl) 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate

C19H15N3O3S — CID 17308896

IUPAC(2-acetylphenyl) 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCC(=O)c1ccccc1OC(=O)CSc1ncc(-c2ccccc2)nn1
InChIInChI=1S/C19H15N3O3S/c1-13(23)15-9-5-6-10-17(15)25-18(24)12-26-19-20-11-16(21-22-19)14-7-3-2-4-8-14/h2-11H,12H2,1H3
InChIKeyQVGALEAMDQBGMQ-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.44
Rot. Bonds6

About (2-acetylphenyl) 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate

(2-acetylphenyl) 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate (PubChem CID 17308896) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is (2-acetylphenyl) 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name(2-acetylphenyl) 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
PubChem CID17308896
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name(2-acetylphenyl) 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
SMILESCC(=O)c1ccccc1OC(=O)CSc1ncc(-c2ccccc2)nn1
InChIInChI=1S/C19H15N3O3S/c1-13(23)15-9-5-6-10-17(15)25-18(24)12-26-19-20-11-16(21-22-19)14-7-3-2-4-8-14/h2-11H,12H2,1H3
InChIKeyQVGALEAMDQBGMQ-UHFFFAOYSA-N
XLogP3.44
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
CID 2963012
N-(2-acetylphenyl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]butanamide
CID 6414174
(2-acetylphenyl) 2-(2-methylphenoxy)acetate
CID 15211367
(2-acetylphenyl) 2-bromoacetate
CID 58158821
(2-acetylphenyl) 2,2-diphenylacetate
CID 134840846
(2-acetylphenyl) methyl carbonate
CID 14493761
1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone
CID 43412618
1-(2-prop-1-en-2-yloxyphenyl)ethanone
CID 118199787
1-(2-methoxyphenyl)-2-(5-methylpyrimidin-2-yl)sulfanylethanone
CID 60778727
1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone
CID 112769086
2-(2-acetylphenoxy)-N-benzhydryl-N-methylacetamide
CID 112781539
(2-acetylphenyl) 2-methylprop-2-enoate
CID 19877902

Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate?
The IUPAC name of (2-acetylphenyl) 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate (CID 17308896) is (2-acetylphenyl) 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate.
What is the SMILES notation for (2-acetylphenyl) 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate?
The canonical SMILES for (2-acetylphenyl) 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate is CC(=O)c1ccccc1OC(=O)CSc1ncc(-c2ccccc2)nn1.
What is the InChIKey of (2-acetylphenyl) 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate?
The InChIKey is QVGALEAMDQBGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-13(23)15-9-5-6-10-17(15)25-18(24)12-26-19-20-11-16(21-22-19)14-7-3-2-4-8-14/h2-11H,12H2,1H3.
What are the key properties of (2-acetylphenyl) 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate?
(2-acetylphenyl) 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate has a molecular weight of 365.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate is sourced from PubChem (CID 17308896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).